3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one

C35H25N7OS4 — CID 164759547

IUPAC3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=N\c2cc3c(cc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4nsnc43)c3nsnc23)SC1=S
InChIInChI=1S/C35H25N7OS4/c1-4-41-34(43)33(45-35(41)44)36-28-18-27-26(31-32(28)40-47-39-31)17-25(29-30(27)38-46-37-29)21-9-15-24(16-10-21)42(22-11-5-19(2)6-12-22)23-13-7-20(3)8-14-23/h5-18H,4H2,1-3H3/b36-33+
InChIKeySYOIJWBJSYNMBY-PKUSAGTQSA-N
MW687.90 g/mol
LogP9.51
Rot. Bonds6

About 3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 164759547) has the molecular formula C35H25N7OS4 and a molecular weight of 687.90 g/mol. Its IUPAC name is 3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID164759547
Molecular FormulaC35H25N7OS4
Molecular Weight687.90 g/mol
Exact Mass687.10
IUPAC Name3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=N\c2cc3c(cc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4nsnc43)c3nsnc23)SC1=S
InChIInChI=1S/C35H25N7OS4/c1-4-41-34(43)33(45-35(41)44)36-28-18-27-26(31-32(28)40-47-39-31)17-25(29-30(27)38-46-37-29)21-9-15-24(16-10-21)42(22-11-5-19(2)6-12-22)23-13-7-20(3)8-14-23/h5-18H,4H2,1-3H3/b36-33+
InChIKeySYOIJWBJSYNMBY-PKUSAGTQSA-N
XLogP9.51
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.90
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 164759547) is 3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=N\c2cc3c(cc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4nsnc43)c3nsnc23)SC1=S.
What is the InChIKey of 3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SYOIJWBJSYNMBY-PKUSAGTQSA-N. The full InChI is InChI=1S/C35H25N7OS4/c1-4-41-34(43)33(45-35(41)44)36-28-18-27-26(31-32(28)40-47-39-31)17-25(29-30(27)38-46-37-29)21-9-15-24(16-10-21)42(22-11-5-19(2)6-12-22)23-13-7-20(3)8-14-23/h5-18H,4H2,1-3H3/b36-33+.
What are the key properties of 3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 687.90 g/mol, XLogP of 9.51, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazol-10-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 164759547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).